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GFN2: Basis set (grimme-lab#202)
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@marvinfriede
marvinfriede authored Mar 1, 2025
1 parent f0b0719 commit 3436350
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4 changes: 4 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/01.nwchem
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H s
3.3702276975336 0.273591105889083
0.61389118221498 0.26460540653860526
0.16614291148416 0.08246594753408232
9 changes: 9 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/02.nwchem
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He s
6.210245201085919 0.4327021999472989
1.131203915726389 0.4184907296424381
0.3061479257006968 0.13042528119756325
He p
4.046087232 0.46731670567763717
1.0490900013 0.43244960097926627
0.36983668950000004 0.22684242839671445
0.1472383589625 0.0342219020886183
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/03.nwchem
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Li s
6.534626639185819 -0.034908543885239604
1.125316779018365 -0.042610481974739746
0.09042400474855403 0.06822900627731843
0.0344628263831056 0.027192486519310877
Li p
0.5596087344515149 0.03941602818491963
0.14509818851904357 0.036475147268786555
0.051151601509720715 0.019133122018942572
0.02036433398421661 0.002886461024992816
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/04.nwchem
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Be s
12.435820792242188 -0.056561639679831396
2.1415512424928997 -0.06904094126533453
0.17208278000561958 0.11055014157730031
0.06558500685019325 0.04405946090333116
Be p
1.6206489948561662 0.14891157585200915
0.4202100841212163 0.13780109030131063
0.14813705803441934 0.07228387744809818
0.05897591543988912 0.010904890209905413
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/05.nwchem
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B s
25.422943336889492 -0.09670201457261843
4.378041208579195 -0.11803756302221068
0.3517942915409686 0.18900480011411494
0.13407751211259977 0.07532735356423709
B p
3.9378729890110917 0.45174607184065346
1.0210316639957409 0.41804071230058326
0.3599452573362937 0.21928421284750627
0.1433004093730691 0.03308165458590104
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/06.nwchem
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C s
51.04936309557991 -0.1631206321012739
8.791122740688754 -0.1991102458100073
0.7064042225892982 0.3188204775365575
0.26922813413411617 0.1270650418424038
C p
5.82636561408 0.737164515452096
1.5106896018720002 0.6821637161485026
0.53256483288 0.3578305392925371
0.21202323690600003 0.05398303027584788
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/07.nwchem
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N s
63.59402446694101 -0.1923438841472163
10.951417231523665 -0.23478107924953728
0.8799931025737698 0.3759375390170089
0.3353871529652111 0.1498288927186277
N p
7.296504048149508 0.9765866631566743
1.8918745450712575 0.9037222673034575
0.6669443211082412 0.47404958461536373
0.2655220267413087 0.07151606771501186
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/08.nwchem
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O s
69.13796190619655 -0.20478756370077797
11.906129132707308 -0.24997023136827334
0.956708277443407 0.40025880240639616
0.36462520496073686 0.15952206667693555
O p
8.212419325778164 1.132155679918683
2.1293576997098116 1.047684078225482
0.7506644820236091 0.5495650821715898
0.2988524654328307 0.08290848659276662
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/09.nwchem
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F s
67.81915947406966 -0.2018507892454029
11.67902044126606 -0.24638551080799964
0.938459125048083 0.39451885509121826
0.35767000128016835 0.15723442614828523
F p
9.582404035496925 1.3729678021928444
2.484574277724469 1.2705288961470318
0.8758893179344147 0.6664588416720678
0.3487066304313938 0.10054331276117576
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/10.nwchem
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Ne s
110.48079659673168 -0.29105914372051517
19.025707363918745 -0.35527607332628425
1.5287967664716673 0.5688772413212805
0.5826622884539828 0.22672449094299862
Ne p
9.6127476817987 1.3784045024445881
2.4924419321058204 1.2755599571511556
0.8786629095680434 0.669097896241671
0.34981084505412285 0.10094144580765124
Ne d
4.145459266074148 3.3432795090417113
1.2998148871783222 1.5230295765963924
0.5063099329359255 0.20291756990636653
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/11.nwchem
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Na s
0.8827946275873734 -0.02139073406984328
0.24866156493258737 -0.043279681762188625
0.044588885354381165 0.05199503858098166
0.021937913596666327 0.01458330453394601
Na p
0.6096278121481301 -0.011012748644710003
0.06299891376469492 0.012395270586130372
0.02847335657736565 0.009747719223638873
0.013764648865130834 0.0014415213375404516
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/12.nwchem
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Mg s
2.122107943519713 -0.04129586150765734
0.5977456881830192 -0.08355354885490002
0.10718509701607462 0.10037897275122594
0.052735505238591926 0.028153784829986348
Mg p
0.9547442588816266 -0.01929405807671304
0.09866323358949076 0.02171620167506964
0.04459241061778162 0.01707775841290284
0.021556955272755713 0.002525509053426592
Mg d
0.883719966025 0.2235996981940422
0.27709170304400005 0.10186074862917018
0.10793404735490002 0.01357119776154676
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Al s
2.768277436587075 -0.05040668502206279
0.7797557642943217 -0.10198739694105978
0.1398223339741434 0.1225248990475972
0.06879315904019535 0.03436516184172368
Al p
3.586719573919298 -0.10091054242397893
0.37065145754961143 0.11357868218841423
0.16752179499711892 0.0893189943753545
0.08098373225251522 0.013208755123710274
Al d
0.5229112225 0.08926258917419945
0.1639595876 0.0406635350194953
0.06386630021 0.005417718629206276
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Si s
4.761916200982502 -0.07571243936316661
1.3413148399534807 -0.153188304355413
0.24051860865200406 0.18403628378971876
0.11833613720239851 0.051617562849215
Si p
5.476049847310684 -0.1712572646046622
0.5658947725601312 0.19275661354851656
0.2557651026262878 0.15158502061849558
0.1236424943451722 0.02241683789405443
Si d
0.81704878515625 0.19491915746205735
0.25618685562500004 0.0887953403408542
0.099791094078125 0.011830456189328329
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/15.nwchem
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P s
4.995727250948954 -0.07848378999131231
1.4071736702706543 -0.15879555340287246
0.25232812105245167 0.19077268107096076
0.12414646550732715 0.05350695336983156
P p
6.712865850582864 -0.22090203794129712
0.6937072889516994 0.24863370822735398
0.3135319931453903 0.19552712145261963
0.15156828391147797 0.02891512477691127
P d
0.7127977035174656 0.1535011226661929
0.223498774710177 0.0699273719798478
0.08705828095292989 0.009316623005969056
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/16.nwchem
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S s
5.9405971566712825 -0.08937241731159805
1.6733203164693664 -0.18082641609838965
0.3000523533761107 0.21723996338879178
0.14762698261069515 0.06093036238655329
S p
7.604023943064284 -0.2581482032455467
0.785799530644415 0.2905556944758717
0.3551545399327783 0.22849483671210347
0.17168954147534055 0.033790487300818996
S d
1.515759376392391 0.5748089298838543
0.47526859543376815 0.2618539666627406
0.18512883107762873 0.034887550052894935
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/17.nwchem
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Cl s
9.346748661898678 -0.12555278505223622
2.63274953955161 -0.25402983196719575
0.47209293248713996 0.305184566430756
0.2322716497662368 0.08559661830788402
Cl p
8.96653868620652 -0.3172092150694549
0.9266017497949517 0.3570311263835673
0.4187923322879276 0.28077153700708535
0.20245345453703623 0.04152131922185704
Cl d
3.2059774565484096 2.132314979300093
1.0052389755903053 0.9713751935220112
0.3915653554488649 0.12941908467549576
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/18.nwchem
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Ar s
8.213104089441346 -0.11394923730054995
2.313429706087089 -0.23055247712908664
0.4148339208277 0.27697950759288453
0.20409998231073084 0.07768580655245252
Ar p
8.56169648014778 -0.29940879030403195
0.8847653723863598 0.3369960662333969
0.3998837190964466 0.26501583892727865
0.19331261368112485 0.039191320331982596
Ar d
1.9894529678474966 0.9251336532565593
0.6237959219891702 0.42144424730383273
0.24298388527743578 0.056150217847393866
10 changes: 10 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/19.nwchem
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K s
0.24877747859491603 -0.02813527106587221
0.12761993026440352 -0.04330084751159854
0.03898765064060293 0.05571561692271002
0.021707645110819653 0.01417888743741005
K p
0.5956062327766936 -0.004501238283622308
0.1726881551427785 -0.009541835644326861
0.030139910750393985 0.011548603399226653
0.014789408806830646 0.0030273101237576036
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/20.nwchem
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Ca s
0.5205756701018581 -0.048950339405371815
0.2670492163959971 -0.07533572991958978
0.08158303747011196 0.09693520820044692
0.04542401492177998 0.02466872811805512
Ca p
0.9227068246530721 -0.007779696015963921
0.2675266485109645 -0.016491590995581465
0.04669242834174596 0.01995997949759945
0.022911594418729316 0.005232238558570931
Ca d
0.9958321321289998 0.2755791031020007
0.31224463862543994 0.12553994471032343
0.12162698211992398 0.01672604452221298
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/21.nwchem
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Sc d
3.113204254276 2.025507577026138
0.9761498007353601 0.9227191262614878
0.380234404930256 0.12293649820349153
Sc s
0.5985346681071394 -0.05435128172339635
0.30704126851063773 -0.08364790786819312
0.0938005347921685 0.10763056750614482
0.05222650472693361 0.027390555571002763
Sc p
1.5506324732558299 -0.014885692901038855
0.4495853911109563 -0.03155505800046954
0.07846782283105451 0.038191482610967255
0.03850352178017828 0.010011380420011295
14 changes: 14 additions & 0 deletions src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/22.nwchem
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Ti d
1.7896520503959352 0.7687154317893141
0.5611480486640579 0.35018799218997204
0.21858099463915953 0.04665654395522597
Ti s
0.7005935665969306 -0.06116351220002563
0.35939628706654636 -0.0941320916669478
0.10979489530083737 0.12112066762767786
0.06113188620008932 0.030823607589576817
Ti p
1.368174994305256 -0.012729461226106124
0.3966842566062237 -0.02698422505253176
0.06923478961433534 0.032659346145041436
0.03397294755585608 0.008561205697548547
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V d
1.4646011135414427 0.5412892790952518
0.45922784641470527 0.24658410381993653
0.1788805640049886 0.03285310271944935
V s
0.620292328285123 -0.05582646320423134
0.31820269313120064 -0.08591824705220233
0.09721032919384519 0.11055183476833852
0.05412501888606512 0.02813397944339199
V p
1.313332091813172 -0.012094868679936638
0.3807832818802187 -0.025639000162150847
0.06645953291714139 0.031031203582031142
0.032611151690612544 0.008134410154093333
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Cr d
1.2859881130526538 0.43110713965180525
0.4032234758063838 0.1963906764588073
0.15706548140628637 0.026165689380994422
Cr s
0.6313290364902586 -0.05656979831543929
0.32386439506436254 -0.08706225736669598
0.09893996857339993 0.11202384384208437
0.05508805197998462 0.028508586279253498
Cr p
1.7418484289587306 -0.017214559460948325
0.5050259301903676 -0.036491846624408485
0.08814406784291201 0.044166539823106726
0.043251576423755676 0.011577660823194245
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Mn d
1.7689252940594626 0.7532031999832771
0.5546491435440521 0.34312140150387493
0.2160495109271903 0.04571504194398446
Mn s
0.4843050219108588 -0.04636945981592795
0.24844279905097202 -0.07136369519894825
0.0758988116785905 0.0918243529258547
0.042259136962100805 0.023368083062865946
Mn p
2.2958298038054155 -0.024311265908095424
0.6656455079267232 -0.05153561953043185
0.11617760455964364 0.06237420692152191
0.057007404642312076 0.01635055439582586
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Fe d
1.9097284056068595 0.861233390437437
0.5987981675250932 0.3923345094064764
0.23324664383551713 0.05227184452785318
Fe s
0.3389044373050749 -0.03547731537326419
0.1738540035836445 -0.05460042732490306
0.053112073797143146 0.07025489493792732
0.029571878021481552 0.017878941350210724
Fe p
2.5010806535903765 -0.02705780625665111
0.7251552790478414 -0.05735780332634075
0.12656406788646482 0.06942086901911658
0.062103957630462676 0.018197741520476436
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Co d
2.830327491220801 1.7144891950252832
0.8874533730885937 0.7810348329287318
0.34568496040821506 0.10405949611582792
Co s
0.6951119951488165 -0.060804244192520146
0.3565843051705213 -0.09357916970744833
0.10893584007691749 0.12040921762487188
0.06065357920736102 0.030642552975730857
Co p
2.5173795340017744 -0.027278396208882335
0.7298809240029241 -0.05782541533360521
0.12738885240666822 0.06998682569851342
0.06250867267915186 0.018346099406353872
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Ni d
3.089660036100099 1.998776627549326
0.9687674762864235 0.910541853450888
0.3773588076174984 0.12131408545144517
Ni s
0.7005573454822298 -0.061161140541534084
0.35937770605930114 -0.09412844162844446
0.10978921883778393 0.1211159710880327
0.06112872564428706 0.030822412382368294
Ni p
2.5890928026728504 -0.028253189570235624
0.7506732384290722 -0.05989180628097111
0.13101781294875112 0.07248780458857317
0.06428937407024739 0.01900169718311092
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Cu d
2.950601835895324 1.844013558482969
0.925165571838918 0.8400396023183009
0.3603747912514307 0.11192086965801075
Cu s
0.7797831172314087 -0.06627857744133835
0.40001959825500566 -0.10200429803408748
0.1222052410924297 0.13124991126824603
0.06804175067563378 0.03340136609496953
Cu p
5.87945109660922 -0.07875967940739755
1.7046691375143748 -0.16695670590015815
0.2975222916774724 0.20206979591276247
0.14599176610719486 0.05296986291115537
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Zn s
0.89864916718441 -0.07372001915715681
0.46099648849235664 -0.11345685280950436
0.14083356731701577 0.14598602363839225
0.07841367840268586 0.037151511747151346
Zn p
2.0657647629529814 -0.021305122864156527
0.5989411900715569 -0.04516312355460934
0.10453545003457863 0.05466149508795586
0.051294694206989074 0.014328771344817014
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